# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f8dbf584-9798-4b20-b087-0b52b83129eb/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Lu3B5O12 / Pmna (53) / materials id 554282](https://mdr.nims.go.jp/datasets/1189f65e-cb14-448e-85fc-269255030f2c) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 4 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Lu 174.96700000 9.00000000 PAW_PBE Lu_3 06Sep2000 20B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 48O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 EDIFF = 1.000000e-08 EDIFFG = -1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/POSCAR-unitcell Lu B O 1.0 12.6755725899999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.5316399299999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.3527892200000000 Lu B O 12 20 48Direct 0.6355001000000000 0.4959208900000000 0.6944196100000000 0.8681585000000001 0.5000000000000000 0.5000000000000000 0.6318414999999999 0.5000000000000000 0.0000000000000000 0.1318415000000000 0.5000000000000000 0.5000000000000000 0.1355001000000000 0.4959208900000000 0.8055803900000000 0.3681585000000000 0.5000000000000000 0.0000000000000000 0.6355001000000000 0.5040791100000002 0.3055803900000000 0.3644999000000000 0.5040791100000002 0.3055803900000000 0.8644999000000000 0.4959208900000000 0.8055803900000000 0.1355001000000000 0.5040791100000002 0.1944196100000000 0.3644999000000000 0.4959208900000000 0.6944196100000000 0.8644999000000000 0.5040791100000002 0.1944196100000000 0.0000000000000000 0.9575558199999999 0.1278190200000000 0.2979189800000000 0.0346423400000000 0.1504875000000000 0.7020810200000001 0.9653576600000000 0.8495125000000000 0.3382700600000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.9575558199999999 0.3721809800000000 0.8382700600000000 0.0000000000000000 0.0000000000000000 0.2020810200000000 0.0346423400000000 0.3495125000000000 0.2979189800000000 0.9653576600000000 0.8495125000000000 0.7979189799999999 0.9653576600000000 0.6504875000000000 0.2020810200000000 0.9653576600000000 0.6504875000000000 0.5000000000000000 0.0356948300000000 0.8515406900000000 0.7979189799999999 0.0346423400000000 0.3495125000000000 0.5000000000000000 0.0424441800000000 0.6278190200000000 0.6617299400000001 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.9643051700000000 0.1484593100000000 0.7020810200000001 0.0346423400000000 0.1504875000000000 0.0000000000000000 0.0356948300000000 0.6484593100000000 0.0000000000000000 0.0424441800000000 0.8721809800000000 0.0000000000000000 0.9643051700000000 0.3515406900000000 0.1617299400000000 0.0000000000000000 0.0000000000000000 0.0963068500000000 0.1660774200000000 0.9244603300000001 0.7668141900000001 0.1958798900000000 0.0638711400000000 0.2668141900000000 0.1958798900000000 0.4361288600000000 0.0000000000000000 0.2649809700000000 0.1414026000000000 0.7039355000000000 0.2806713700000000 0.8480545400000000 0.7331858099999999 0.8041201099999999 0.5638711400000000 0.7960645000000000 0.2806713700000000 0.6519454600000000 0.5000000000000000 0.2649809700000000 0.3585974000000000 0.4036931500000000 0.1660774200000000 0.5755396699999999 0.0000000000000000 0.7350190300000000 0.8585974000000001 0.5000000000000000 0.2590043200000000 0.9321496700000000 0.7039355000000000 0.7193286300000000 0.1519454600000000 0.2668141900000000 0.8041201099999999 0.5638711400000000 0.0000000000000000 0.7409956799999999 0.4321496700000000 0.0000000000000000 0.2590043200000000 0.5678503300000000 0.2039355000000000 0.7193286300000000 0.3480545400000000 0.5000000000000000 0.7409956799999999 0.0678503300000000 0.5000000000000000 0.7350190300000000 0.6414025999999999 0.0948314900000000 0.1653231300000000 0.3555762500000000 0.7500000000000000 0.1644148200000000 0.2500000000000000 0.4036931500000000 0.8339225800000000 0.4244603300000000 0.4051685100000000 0.8346768700000000 0.8555762500000000 0.7668141900000001 0.8041201099999999 0.9361288600000000 0.9036931500000001 0.1660774200000000 0.9244603300000001 0.5948314900000000 0.8346768700000000 0.8555762500000000 0.5948314900000000 0.1653231300000000 0.1444237500000000 0.2331858100000000 0.1958798900000000 0.0638711400000000 0.7331858099999999 0.1958798900000000 0.4361288600000000 0.9036931500000001 0.8339225800000000 0.0755396700000000 0.5000000000000000 0.1981837200000000 0.7399703600000000 0.2331858100000000 0.8041201099999999 0.9361288600000000 0.2960645000000000 0.7193286300000000 0.1519454600000000 0.2039355000000000 0.2806713700000000 0.6519454600000000 0.7500000000000000 0.8355851800000000 0.7500000000000000 0.5963068499999999 0.8339225800000000 0.4244603300000000 0.4051685100000000 0.1653231300000000 0.1444237500000000 0.0000000000000000 0.8018162799999999 0.2399703600000000 0.0948314900000000 0.8346768700000000 0.6444237500000001 0.9051685100000000 0.1653231300000000 0.3555762500000000 0.2500000000000000 0.8355851800000000 0.7500000000000000 0.5000000000000000 0.8018162799999999 0.2600296400000000 0.7960645000000000 0.7193286300000000 0.3480545400000000 0.2500000000000000 0.1644148200000000 0.2500000000000000 0.9051685100000000 0.8346768700000000 0.6444237500000001 0.2960645000000000 0.2806713700000000 0.8480545400000000 0.0963068500000000 0.8339225800000000 0.0755396700000000 0.5963068499999999 0.1660774200000000 0.5755396699999999 0.0000000000000000 0.1981837200000000 0.7600296400000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 EDIFF = 1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma 2 4 2 0.000 0.000 0.000